Changeset 300220 for src/Actions/FragmentationAction/CreateAdjacencyAction.cpp

Timestamp:

Mar 1, 2011, 1:17:08 PM (14 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

0ec7fe

Parents:

0cbad2

git-author:

Frederik Heber <heber@…> (02/28/11 15:00:34)

git-committer:

Frederik Heber <heber@…> (03/01/11 13:17:08)

Message:

BondGraph::..MinMaxDistance() changed to use range<double>.

• requires CodePatterns 1.0.13 due to operator<< (range<T>)
• all ...BondGraph::..MinMaxDistance() work on range, not two doubles.
• only getMinMaxDistance(BondedParticle, BondedParticle, ...) available from outside.
• new function getMinMaxDistanceSquared( <see above> ) for squared interval boundaries.
• internal use element pointer:
  • getMinMaxDistance()
  • BondLengthMatrixMinMaxDistance()
  • CovalentMinMaxDistance()
• getBondLength is now private and only unit tests are friends.

File:

• src/Actions/FragmentationAction/CreateAdjacencyAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/CreateAdjacencyAction.cpp

@@ -27 +27 @@
 #include "bondgraph.hpp"
 #include "CodePatterns/Log.hpp"
+#include "CodePatterns/Range.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
@@ -65 +66 @@
   atom *OtherWalker = NULL;
   int n[NDIM];
-  double MinDistance, MaxDistance;
   LinkedCell *LC = NULL;
   Box &domain = World::getInstance().getDomain();
@@ -136 +136 @@
                           ASSERT(OtherWalker,"TesselPoint that was not an atom retrieved from LinkedNode");
                           //Log() << Verbose(1) << "Checking distance " << OtherWalker->x.PeriodicDistanceSquared(&(Walker->x), cell_size) << " against typical bond length of " << bonddistance*bonddistance << "." << endl;
-                          BG->getMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
+                          range<double> MinMaxDistanceSquared(0.,0.);
+                          BG->getMinMaxDistanceSquared(Walker, OtherWalker, MinMaxDistanceSquared, IsAngstroem);
                           const double distance = domain.periodicDistanceSquared(OtherWalker->getPosition(),Walker->getPosition());
-                          const bool status = (distance <= MaxDistance * MaxDistance) && (distance >= MinDistance * MinDistance);
-//                          Log() << Verbose(1) << "MinDistance is " << MinDistance << " and MaxDistance is " << MaxDistance << "." << endl;
+                          const bool status = MinMaxDistanceSquared.isInRange(distance);
+//                          LOG3, "INFO: MinMaxDistanceSquared interval is " << MinMaxDistanceSquared << ".");
                           if (AtomIds[OtherWalker->father] > AtomIds[Walker->father]) {
                             if (status) { // create bond if distance is smaller